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A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves.

ABSTRACT: The discovery of medicinal plants is crucial for drug development. Eucalyptus globulus leaves are used as a traditional medicine in many areas of world due to herbicidal and insecticidal activity. While natural products are difficult to be separated and activity assayed, a new approach is needed to predict the active ingredients therein. In this study, a new method for screening active compounds extracted from E. globulus leaves was developed by GC-MS/MS and UPLC-MS/MS combined with molecular docking technology. Predicted compounds with high activity were proposed. Firstly, 35 volatile compounds and 34 aqueous extracted compounds were extracted from E. globulus leaves, and identified by GC-MS/MS and UPLC-MS/MS. The herbicidal receptor (1BX9) was then docked with the identified compounds by docking software, evaluated by docking models and seven scoring functions. The results showed that gallic acid had a strong inhibitory activity of 1BX9, which was speculated to be the main reason for the inhibitory effect of E. globulus leaves. Finally, allelopathic tests of gallic acid, citric acid, and isopulegol were carried out on grass seeds to verify its inhibitory activity against herbicide receptor 1BX9. The results show that the method can screen compounds with specific activity from a complex system of medicinal plants, which is very important for the screening of new active ingredients, confirmation of new medicinal ingredients, and the in-depth development of animal and plant medicines.

SUBMITTER: Pan M

PROVIDER: S-EPMC6721025 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

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A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves.

Pan Meng M Lei Qicheng Q Zang Ning N Zhang Hong H

International journal of molecular sciences 20190808 16

The discovery of medicinal plants is crucial for drug development. Eucalyptus globulus leaves are used as a traditional medicine in many areas of world due to herbicidal and insecticidal activity. While natural products are difficult to be separated and activity assayed, a new approach is needed to predict the active ingredients therein. In this study, a new method for screening active compounds extracted from E. globulus leaves was developed by GC-MS/MS and UPLC-MS/MS combined wit ...[more]

PMID: 31398935

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Project description:Research of natural products from traditionally used medicinal plants to fight against the human ailments is fetching attention of researchers worldwide. Bidens pilosa Linn. var. Radiata (Asteraceae) is well known for its folkloric medicinal use against various diseases from many decades. Mizoram, North East India, has high plant diversity and the use of this plant as herbal medicine is deep rooted in the local tribes. The present study was executed to understand the pharmacological potential of B. pilosa leaves extract.The antimicrobial potential was determined using agar well diffusion and broth microdilution method against bacterial and yeast pathogens. Cytotoxicity was evaluated using MTT and apoptotic DNA fragmentation assays. Further, the antioxidant ability of the extract was analysed using DPPH and ABTS free radical scavenging assay. Mosquitocidal activity was evaluated against third in-star larvae of C. quinquefasciatus using dose response and time response larvicidal bioassay. Additionally, the major phenolic and volatile compounds were determined using UHPLC-QqQLIT-MS/MS and GC/MS respectively.We found that the extract showed highest antimicrobial activity against E. coli (MIC 80 ?g/mL and IC50 110.04 ?g/mL) and showed significant cytotoxicity against human epidermoid carcinoma (KB-3-1) cells with IC50 values of 99.56 ?g/mL among the tested cancer cell lines. The IC50 values for scavenging DPPH and ABTS was 80.45 ?g/mL and 171.6 ?g/mL respectively. The extract also showed the high phenolics (72 ?g GAE/mg extract) and flavonoids (123.3 ?g Quercetin /mg extract). Lastly, five bioactive and six volatile compounds were detected using UHPLC-QqQLIT-MS/MS and GC-MS respectively which may be responsible for the plant's bioactivities. An anticancerous compound, Paclitaxel was detected and quantified for the first time from B. pilosa leaves extract, which further showed the anticancerous potential of the tested extract.On the basis of the present investigation, we propose that the leaf extract of B. pilosa might be a good candidate for the search of efficient environment friendly natural bioactive agent and pharmaceutically important compounds.

Dataset Information

A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in Eucalyptus Globulus Leaves.

Publications

A Strategy Based on GC-MS/MS, UPLC-MS/MS and Virtual Molecular Docking for Analysis and Prediction of Bioactive Compounds in <i>Eucalyptus Globulus</i> Leaves.

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